2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 673754
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1ncc[nH]1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ncc[nH]1)CCNCC2
• InChI: InChI=1S/C13H20N4O2/c18-12(19)10-7-13(1-3-14-4-2-13)9-17(10)8-11-15-5-6-16-11/h5-6,10,14H,1-4,7-9H2,(H,15,16)(H,18,19)
• InChIKey: XIBMQLYFDNLLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.525208
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.8126755
• LogD (pH = 7.4): -4.017838
• Log P: -3.0335863
• Molar Refractivity: 70.3533 cm^3
• Polarizability: 27.685232 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.36
• LOG S: -2.89
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3